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N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
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ChemBase ID:
340517
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Molecular Formular:
C21H23FN2O2S
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Molecular Mass:
386.4829232
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Monoisotopic Mass:
386.14642721
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SMILES and InChIs
SMILES:
N1(C(=O)CSC)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
Canonical SMILES:
CSCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
InChI:
InChI=1S/C21H23FN2O2S/c1-27-14-20(25)24-11-3-5-17(13-24)21(26)23-19-9-7-15(8-10-19)16-4-2-6-18(22)12-16/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,26)
InChIKey:
IKPNIMWBPTURPO-UHFFFAOYSA-N
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Cite this record
CBID:340517 http://www.chembase.cn/molecule-340517.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
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IUPAC Traditional name
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N-[4-(3-fluorophenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
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Synonyms
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N-(3'-fluoro-4-biphenylyl)-1-[(methylthio)acetyl]-3-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.918217
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.4838858
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LogD (pH = 7.4)
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3.4838855
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Log P
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3.4838858
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Molar Refractivity
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108.5973 cm3
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Polarizability
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42.23177 Å3
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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1
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Log P
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4.1
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LOG S
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-5.54
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent